53383173
  -OEChem-05062419123D

 67 72  0     1  0  0  0  0  0999 V2000
    1.4399    1.1196    1.2357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.2579    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -3.0922    2.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.8000   -0.7397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    2.7460   -0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -3.1875   -0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.4316   -0.8923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9491    0.2011   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -1.2672   -1.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    1.4533    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.5250    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -2.4637   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6087   -0.7241   -1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.9131    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -2.7661    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.5823   -3.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    3.9480    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -0.2251   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -0.9371   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.7000    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -2.9602   -2.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934   -3.5373    1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    4.9563    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    4.1247    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -1.0855   -4.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -2.2755   -3.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1085   -0.4456   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    6.1414    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    5.3096    1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    4.7970    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    3.0630    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -4.6781    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    6.3180    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0206    0.3176   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -1.4211    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -4.9517    3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -3.9584    3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904    0.1053   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9355   -1.6337    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8477   -0.8703    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    0.8855   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2823   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.6319    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    2.8729   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.3507   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -1.6609   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665    1.2609    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -3.8882   -2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593   -0.5464   -5.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -2.6689   -4.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    6.9373    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    5.4613    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    5.7025    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    4.6048   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    3.9812    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    3.4960    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    2.5603   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    2.3267    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -5.2468    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    7.2404    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810    1.0822   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684   -2.0249    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -5.7703    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -3.7381    4.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1007    0.6995   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919   -2.3933    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9141   -1.0358    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 22  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 44  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 41  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 21  2  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  2  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 22 32  2  0  0  0  0
 23 28  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 33  2  0  0  0  0
 28 51  1  0  0  0  0
 29 33  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 36  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 38  1  0  0  0  0
 34 61  1  0  0  0  0
 35 39  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  2  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 40  2  0  0  0  0
 38 65  1  0  0  0  0
 39 40  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383173

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
17
38
19
11
28
34
30
29
26
10
36
35
24
23
14
32
27
21
15
12
8
9
22
33
37
7
5
20
16
6
25
4
13
1
18
3
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 -0.57
10 0.57
11 0.63
12 0.18
13 -0.15
14 -0.15
15 0.53
16 -0.15
17 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.05
23 -0.14
24 -0.14
25 -0.15
26 -0.15
28 -0.15
29 -0.15
3 -0.28
30 0.14
31 0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.01
38 -0.15
39 -0.15
4 -0.48
40 -0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
59 0.15
6 -0.63
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 0.5
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
5 3 22 32 36 37 rings
6 17 23 24 28 29 33 rings
6 27 34 35 38 39 40 rings
6 4 6 9 11 12 15 rings
6 8 13 14 18 19 20 rings
6 9 12 16 21 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
032E900500000002

> <PUBCHEM_MMFF94_ENERGY>
147.3174

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.888

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17113228076562251529
10258939 38 17914909630168305782
11093857 5 17535766409862386051
11763715 3 18046908169376342266
12788726 201 17688896140874193721
14068700 675 17244413097905970490
14150023 79 18192986235264124349
15200665 1 16971385029027681257
15324884 4 16625159319163721366
15484559 13 18268427026301533972
15775530 1 17759839173893111158
15815584 197 18192124106088486348
15878777 1 10684259829605252766
19319366 153 17967543367000178943
21703447 108 18410571795493973633
21716022 299 17896604973009787998
24180151 214 17897757334357659222
376196 1 17910388721020456021
5109719 28 18053391178340109321
57527306 92 18201707471781261986
57527358 35 14546808710781246388
57527452 28 17240756286441960032
57527585 21 17186790004766280966
6058803 2 17467654597815130758
6376802 137 17754159904093666155
6697151 62 18120905384252329311
6700243 42 17627242160302612191
86090 222 17825411792795572859
9896288 288 17257629146157299131

> <PUBCHEM_SHAPE_MULTIPOLES>
790.63
11.68
9.37
3.56
37.59
13.19
0.77
-4.37
2.64
-15.71
-8.89
-6.03
-6.58
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1770.296

> <PUBCHEM_SHAPE_VOLUME>
415.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$